2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

C15H18ClN3O3 — CID 163643959

IUPAC2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCCC(CC)COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1
InChIInChI=1S/C15H18ClN3O3/c1-3-10(4-2)9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyIGQQNUSOOYCQKL-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.43
Rot. Bonds7

About 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid

2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 163643959) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID163643959
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESCCC(CC)COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1
InChIInChI=1S/C15H18ClN3O3/c1-3-10(4-2)9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12/h5-8,10H,3-4,9H2,1-2H3,(H,20,21)
InChIKeyIGQQNUSOOYCQKL-UHFFFAOYSA-N
XLogP3.43
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid (CID 163643959) is 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is CCC(CC)COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1.
What is the InChIKey of 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IGQQNUSOOYCQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-3-10(4-2)9-22-13-7-8-19(18-13)12-6-5-11(15(20)21)14(16)17-12/h5-8,10H,3-4,9H2,1-2H3,(H,20,21).
What are the key properties of 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid?
2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(2-ethylbutoxy)pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 163643959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).